| 1 |
mmeineke |
377 |
!! do_Forces.F90 |
| 2 |
|
|
!! module do_Forces |
| 3 |
|
|
!! Calculates Long Range forces. |
| 4 |
|
|
|
| 5 |
|
|
!! @author Charles F. Vardeman II |
| 6 |
|
|
!! @author Matthew Meineke |
| 7 |
mmeineke |
891 |
!! @version $Id: do_Forces.F90,v 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $ |
| 8 |
mmeineke |
377 |
|
| 9 |
|
|
module do_Forces |
| 10 |
|
|
use force_globals |
| 11 |
|
|
use simulation |
| 12 |
|
|
use definitions |
| 13 |
|
|
use atype_module |
| 14 |
|
|
use neighborLists |
| 15 |
|
|
use lj |
| 16 |
|
|
use sticky_pair |
| 17 |
|
|
use dipole_dipole |
| 18 |
|
|
use reaction_field |
| 19 |
|
|
use gb_pair |
| 20 |
mmeineke |
626 |
use vector_class |
| 21 |
chuckv |
650 |
use eam |
| 22 |
chuckv |
657 |
use status |
| 23 |
mmeineke |
377 |
#ifdef IS_MPI |
| 24 |
|
|
use mpiSimulation |
| 25 |
|
|
#endif |
| 26 |
|
|
|
| 27 |
|
|
implicit none |
| 28 |
|
|
PRIVATE |
| 29 |
|
|
|
| 30 |
|
|
#define __FORTRAN90 |
| 31 |
|
|
#include "fForceField.h" |
| 32 |
|
|
|
| 33 |
mmeineke |
626 |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 34 |
|
|
logical, save :: havePolicies = .false. |
| 35 |
mmeineke |
377 |
logical, save :: FF_uses_LJ |
| 36 |
|
|
logical, save :: FF_uses_sticky |
| 37 |
|
|
logical, save :: FF_uses_dipoles |
| 38 |
|
|
logical, save :: FF_uses_RF |
| 39 |
|
|
logical, save :: FF_uses_GB |
| 40 |
|
|
logical, save :: FF_uses_EAM |
| 41 |
|
|
|
| 42 |
mmeineke |
626 |
real(kind=dp), save :: rlist, rlistsq |
| 43 |
|
|
|
| 44 |
mmeineke |
377 |
public :: init_FF |
| 45 |
|
|
public :: do_force_loop |
| 46 |
mmeineke |
626 |
public :: setRlistDF |
| 47 |
mmeineke |
377 |
|
| 48 |
chuckv |
694 |
#ifdef PROFILE |
| 49 |
chuckv |
883 |
public :: getforcetime |
| 50 |
|
|
real, save :: forceTime = 0 |
| 51 |
|
|
real :: forceTimeInitial, forceTimeFinal |
| 52 |
mmeineke |
891 |
integer :: nLoops |
| 53 |
chuckv |
694 |
#endif |
| 54 |
|
|
|
| 55 |
mmeineke |
377 |
contains |
| 56 |
|
|
|
| 57 |
mmeineke |
626 |
subroutine setRlistDF( this_rlist ) |
| 58 |
|
|
|
| 59 |
|
|
real(kind=dp) :: this_rlist |
| 60 |
|
|
|
| 61 |
|
|
rlist = this_rlist |
| 62 |
|
|
rlistsq = rlist * rlist |
| 63 |
|
|
|
| 64 |
|
|
haveRlist = .true. |
| 65 |
|
|
if( havePolicies ) do_forces_initialized = .true. |
| 66 |
|
|
|
| 67 |
|
|
end subroutine setRlistDF |
| 68 |
|
|
|
| 69 |
mmeineke |
377 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 70 |
|
|
|
| 71 |
|
|
integer, intent(in) :: LJMIXPOLICY |
| 72 |
|
|
logical, intent(in) :: use_RF_c |
| 73 |
|
|
|
| 74 |
|
|
integer, intent(out) :: thisStat |
| 75 |
|
|
integer :: my_status, nMatches |
| 76 |
|
|
integer, pointer :: MatchList(:) => null() |
| 77 |
|
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 78 |
|
|
|
| 79 |
|
|
!! assume things are copacetic, unless they aren't |
| 80 |
|
|
thisStat = 0 |
| 81 |
|
|
|
| 82 |
|
|
!! Fortran's version of a cast: |
| 83 |
|
|
FF_uses_RF = use_RF_c |
| 84 |
|
|
|
| 85 |
|
|
!! init_FF is called *after* all of the atom types have been |
| 86 |
|
|
!! defined in atype_module using the new_atype subroutine. |
| 87 |
|
|
!! |
| 88 |
|
|
!! this will scan through the known atypes and figure out what |
| 89 |
|
|
!! interactions are used by the force field. |
| 90 |
|
|
|
| 91 |
|
|
FF_uses_LJ = .false. |
| 92 |
|
|
FF_uses_sticky = .false. |
| 93 |
|
|
FF_uses_dipoles = .false. |
| 94 |
|
|
FF_uses_GB = .false. |
| 95 |
|
|
FF_uses_EAM = .false. |
| 96 |
|
|
|
| 97 |
|
|
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 98 |
|
|
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 99 |
|
|
|
| 100 |
|
|
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 101 |
|
|
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 102 |
|
|
|
| 103 |
|
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 104 |
|
|
MatchList) |
| 105 |
|
|
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 106 |
|
|
|
| 107 |
|
|
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 108 |
|
|
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 109 |
|
|
|
| 110 |
|
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 111 |
|
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 112 |
|
|
|
| 113 |
|
|
!! check to make sure the FF_uses_RF setting makes sense |
| 114 |
|
|
|
| 115 |
|
|
if (FF_uses_dipoles) then |
| 116 |
|
|
if (FF_uses_RF) then |
| 117 |
|
|
dielect = getDielect() |
| 118 |
mmeineke |
626 |
call initialize_rf(dielect) |
| 119 |
mmeineke |
377 |
endif |
| 120 |
|
|
else |
| 121 |
|
|
if (FF_uses_RF) then |
| 122 |
|
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 123 |
|
|
thisStat = -1 |
| 124 |
|
|
return |
| 125 |
|
|
endif |
| 126 |
mmeineke |
626 |
endif |
| 127 |
mmeineke |
377 |
|
| 128 |
|
|
if (FF_uses_LJ) then |
| 129 |
|
|
|
| 130 |
|
|
select case (LJMIXPOLICY) |
| 131 |
gezelter |
834 |
case (LB_MIXING_RULE) |
| 132 |
|
|
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 133 |
|
|
case (EXPLICIT_MIXING_RULE) |
| 134 |
|
|
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 135 |
mmeineke |
377 |
case default |
| 136 |
|
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 137 |
|
|
thisStat = -1 |
| 138 |
|
|
return |
| 139 |
|
|
end select |
| 140 |
|
|
if (my_status /= 0) then |
| 141 |
|
|
thisStat = -1 |
| 142 |
|
|
return |
| 143 |
|
|
end if |
| 144 |
|
|
endif |
| 145 |
|
|
|
| 146 |
|
|
if (FF_uses_sticky) then |
| 147 |
|
|
call check_sticky_FF(my_status) |
| 148 |
|
|
if (my_status /= 0) then |
| 149 |
|
|
thisStat = -1 |
| 150 |
|
|
return |
| 151 |
|
|
end if |
| 152 |
|
|
endif |
| 153 |
chuckv |
657 |
|
| 154 |
|
|
|
| 155 |
|
|
if (FF_uses_EAM) then |
| 156 |
chuckv |
801 |
call init_EAM_FF(my_status) |
| 157 |
chuckv |
657 |
if (my_status /= 0) then |
| 158 |
chuckv |
801 |
write(*,*) "init_EAM_FF returned a bad status" |
| 159 |
chuckv |
657 |
thisStat = -1 |
| 160 |
|
|
return |
| 161 |
|
|
end if |
| 162 |
|
|
endif |
| 163 |
|
|
|
| 164 |
|
|
|
| 165 |
mmeineke |
377 |
|
| 166 |
|
|
if (FF_uses_GB) then |
| 167 |
|
|
call check_gb_pair_FF(my_status) |
| 168 |
|
|
if (my_status .ne. 0) then |
| 169 |
|
|
thisStat = -1 |
| 170 |
|
|
return |
| 171 |
|
|
endif |
| 172 |
|
|
endif |
| 173 |
|
|
|
| 174 |
|
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 175 |
|
|
endif |
| 176 |
chuckv |
480 |
if (.not. do_forces_initialized) then |
| 177 |
|
|
!! Create neighbor lists |
| 178 |
|
|
call expandNeighborList(getNlocal(), my_status) |
| 179 |
|
|
if (my_Status /= 0) then |
| 180 |
|
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 181 |
|
|
thisStat = -1 |
| 182 |
|
|
return |
| 183 |
|
|
endif |
| 184 |
|
|
endif |
| 185 |
chuckv |
657 |
|
| 186 |
mmeineke |
377 |
|
| 187 |
mmeineke |
626 |
havePolicies = .true. |
| 188 |
|
|
if( haveRlist ) do_forces_initialized = .true. |
| 189 |
chuckv |
657 |
|
| 190 |
mmeineke |
377 |
end subroutine init_FF |
| 191 |
|
|
|
| 192 |
|
|
|
| 193 |
|
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 194 |
|
|
!-------------------------------------------------------------> |
| 195 |
|
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 196 |
|
|
error) |
| 197 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
| 198 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 199 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
| 200 |
|
|
real( kind = dp), dimension(9,getNlocal()) :: A |
| 201 |
|
|
!! Unit vectors for dipoles (lab frame) |
| 202 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 203 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
| 204 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 205 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 206 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 207 |
|
|
!! Stress Tensor |
| 208 |
|
|
real( kind = dp), dimension(9) :: tau |
| 209 |
|
|
real ( kind = dp ) :: pot |
| 210 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 211 |
|
|
logical :: do_pot |
| 212 |
|
|
logical :: do_stress |
| 213 |
chuckv |
439 |
#ifdef IS_MPI |
| 214 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
| 215 |
mmeineke |
377 |
integer :: nrow |
| 216 |
|
|
integer :: ncol |
| 217 |
chuckv |
694 |
integer :: nprocs |
| 218 |
mmeineke |
377 |
#endif |
| 219 |
|
|
integer :: nlocal |
| 220 |
|
|
integer :: natoms |
| 221 |
|
|
logical :: update_nlist |
| 222 |
|
|
integer :: i, j, jbeg, jend, jnab |
| 223 |
|
|
integer :: nlist |
| 224 |
mmeineke |
626 |
real( kind = DP ) :: rijsq |
| 225 |
mmeineke |
377 |
real(kind=dp),dimension(3) :: d |
| 226 |
|
|
real(kind=dp) :: rfpot, mu_i, virial |
| 227 |
|
|
integer :: me_i |
| 228 |
|
|
logical :: is_dp_i |
| 229 |
|
|
integer :: neighborListSize |
| 230 |
|
|
integer :: listerror, error |
| 231 |
|
|
integer :: localError |
| 232 |
mmeineke |
626 |
|
| 233 |
gezelter |
845 |
real(kind=dp) :: listSkin = 1.0 |
| 234 |
mmeineke |
377 |
|
| 235 |
|
|
!! initialize local variables |
| 236 |
|
|
|
| 237 |
|
|
#ifdef IS_MPI |
| 238 |
chuckv |
441 |
pot_local = 0.0_dp |
| 239 |
mmeineke |
377 |
nlocal = getNlocal() |
| 240 |
|
|
nrow = getNrow(plan_row) |
| 241 |
|
|
ncol = getNcol(plan_col) |
| 242 |
|
|
#else |
| 243 |
|
|
nlocal = getNlocal() |
| 244 |
|
|
natoms = nlocal |
| 245 |
|
|
#endif |
| 246 |
chuckv |
669 |
|
| 247 |
mmeineke |
377 |
call check_initialization(localError) |
| 248 |
|
|
if ( localError .ne. 0 ) then |
| 249 |
chuckv |
657 |
call handleError("do_force_loop","Not Initialized") |
| 250 |
mmeineke |
377 |
error = -1 |
| 251 |
|
|
return |
| 252 |
|
|
end if |
| 253 |
|
|
call zero_work_arrays() |
| 254 |
|
|
|
| 255 |
|
|
do_pot = do_pot_c |
| 256 |
|
|
do_stress = do_stress_c |
| 257 |
|
|
|
| 258 |
chuckv |
669 |
|
| 259 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
| 260 |
|
|
|
| 261 |
|
|
#ifdef IS_MPI |
| 262 |
|
|
|
| 263 |
|
|
call gather(q,q_Row,plan_row3d) |
| 264 |
|
|
call gather(q,q_Col,plan_col3d) |
| 265 |
|
|
|
| 266 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 267 |
|
|
call gather(u_l,u_l_Row,plan_row3d) |
| 268 |
|
|
call gather(u_l,u_l_Col,plan_col3d) |
| 269 |
|
|
|
| 270 |
|
|
call gather(A,A_Row,plan_row_rotation) |
| 271 |
|
|
call gather(A,A_Col,plan_col_rotation) |
| 272 |
|
|
endif |
| 273 |
|
|
|
| 274 |
|
|
#endif |
| 275 |
chuckv |
694 |
|
| 276 |
|
|
!! Begin force loop timing: |
| 277 |
|
|
#ifdef PROFILE |
| 278 |
|
|
call cpu_time(forceTimeInitial) |
| 279 |
|
|
nloops = nloops + 1 |
| 280 |
|
|
#endif |
| 281 |
chuckv |
669 |
|
| 282 |
mmeineke |
377 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 283 |
|
|
!! See if we need to update neighbor lists |
| 284 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 285 |
mmeineke |
377 |
!! if_mpi_gather_stuff_for_prepair |
| 286 |
|
|
!! do_prepair_loop_if_needed |
| 287 |
|
|
!! if_mpi_scatter_stuff_from_prepair |
| 288 |
|
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 289 |
chuckv |
673 |
|
| 290 |
chuckv |
648 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 291 |
|
|
#ifdef IS_MPI |
| 292 |
|
|
|
| 293 |
|
|
if (update_nlist) then |
| 294 |
|
|
|
| 295 |
|
|
!! save current configuration, construct neighbor list, |
| 296 |
|
|
!! and calculate forces |
| 297 |
|
|
call saveNeighborList(nlocal, q) |
| 298 |
|
|
|
| 299 |
|
|
neighborListSize = size(list) |
| 300 |
|
|
nlist = 0 |
| 301 |
|
|
|
| 302 |
|
|
do i = 1, nrow |
| 303 |
|
|
point(i) = nlist + 1 |
| 304 |
|
|
|
| 305 |
|
|
prepair_inner: do j = 1, ncol |
| 306 |
|
|
|
| 307 |
|
|
if (skipThisPair(i,j)) cycle prepair_inner |
| 308 |
|
|
|
| 309 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 310 |
|
|
|
| 311 |
|
|
if (rijsq < rlistsq) then |
| 312 |
|
|
|
| 313 |
|
|
nlist = nlist + 1 |
| 314 |
|
|
|
| 315 |
|
|
if (nlist > neighborListSize) then |
| 316 |
|
|
call expandNeighborList(nlocal, listerror) |
| 317 |
|
|
if (listerror /= 0) then |
| 318 |
|
|
error = -1 |
| 319 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 320 |
|
|
return |
| 321 |
|
|
end if |
| 322 |
|
|
neighborListSize = size(list) |
| 323 |
|
|
endif |
| 324 |
|
|
|
| 325 |
|
|
list(nlist) = j |
| 326 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
| 327 |
|
|
endif |
| 328 |
|
|
enddo prepair_inner |
| 329 |
|
|
enddo |
| 330 |
|
|
|
| 331 |
|
|
point(nrow + 1) = nlist + 1 |
| 332 |
|
|
|
| 333 |
|
|
else !! (of update_check) |
| 334 |
|
|
|
| 335 |
|
|
! use the list to find the neighbors |
| 336 |
|
|
do i = 1, nrow |
| 337 |
|
|
JBEG = POINT(i) |
| 338 |
|
|
JEND = POINT(i+1) - 1 |
| 339 |
|
|
! check thiat molecule i has neighbors |
| 340 |
|
|
if (jbeg .le. jend) then |
| 341 |
|
|
|
| 342 |
|
|
do jnab = jbeg, jend |
| 343 |
|
|
j = list(jnab) |
| 344 |
|
|
|
| 345 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 346 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 347 |
|
|
u_l, A, f, t, pot_local) |
| 348 |
|
|
|
| 349 |
|
|
enddo |
| 350 |
|
|
endif |
| 351 |
|
|
enddo |
| 352 |
|
|
endif |
| 353 |
|
|
|
| 354 |
|
|
#else |
| 355 |
|
|
|
| 356 |
|
|
if (update_nlist) then |
| 357 |
|
|
|
| 358 |
|
|
! save current configuration, contruct neighbor list, |
| 359 |
|
|
! and calculate forces |
| 360 |
|
|
call saveNeighborList(natoms, q) |
| 361 |
|
|
|
| 362 |
|
|
neighborListSize = size(list) |
| 363 |
|
|
|
| 364 |
|
|
nlist = 0 |
| 365 |
chuckv |
673 |
|
| 366 |
chuckv |
648 |
do i = 1, natoms-1 |
| 367 |
|
|
point(i) = nlist + 1 |
| 368 |
|
|
|
| 369 |
|
|
prepair_inner: do j = i+1, natoms |
| 370 |
|
|
|
| 371 |
|
|
if (skipThisPair(i,j)) cycle prepair_inner |
| 372 |
|
|
|
| 373 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 374 |
|
|
|
| 375 |
|
|
|
| 376 |
|
|
if (rijsq < rlistsq) then |
| 377 |
chuckv |
673 |
|
| 378 |
|
|
|
| 379 |
chuckv |
648 |
nlist = nlist + 1 |
| 380 |
|
|
|
| 381 |
|
|
if (nlist > neighborListSize) then |
| 382 |
|
|
call expandNeighborList(natoms, listerror) |
| 383 |
|
|
if (listerror /= 0) then |
| 384 |
|
|
error = -1 |
| 385 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 386 |
|
|
return |
| 387 |
|
|
end if |
| 388 |
|
|
neighborListSize = size(list) |
| 389 |
|
|
endif |
| 390 |
|
|
|
| 391 |
|
|
list(nlist) = j |
| 392 |
|
|
|
| 393 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 394 |
|
|
u_l, A, f, t, pot) |
| 395 |
|
|
|
| 396 |
|
|
endif |
| 397 |
|
|
enddo prepair_inner |
| 398 |
|
|
enddo |
| 399 |
|
|
|
| 400 |
|
|
point(natoms) = nlist + 1 |
| 401 |
|
|
|
| 402 |
|
|
else !! (update) |
| 403 |
chuckv |
673 |
|
| 404 |
chuckv |
648 |
! use the list to find the neighbors |
| 405 |
|
|
do i = 1, natoms-1 |
| 406 |
|
|
JBEG = POINT(i) |
| 407 |
|
|
JEND = POINT(i+1) - 1 |
| 408 |
|
|
! check thiat molecule i has neighbors |
| 409 |
|
|
if (jbeg .le. jend) then |
| 410 |
|
|
|
| 411 |
|
|
do jnab = jbeg, jend |
| 412 |
|
|
j = list(jnab) |
| 413 |
|
|
|
| 414 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 415 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 416 |
|
|
u_l, A, f, t, pot) |
| 417 |
|
|
|
| 418 |
|
|
enddo |
| 419 |
|
|
endif |
| 420 |
|
|
enddo |
| 421 |
|
|
endif |
| 422 |
|
|
#endif |
| 423 |
|
|
!! Do rest of preforce calculations |
| 424 |
chuckv |
673 |
!! do necessary preforce calculations |
| 425 |
|
|
call do_preforce(nlocal,pot) |
| 426 |
|
|
! we have already updated the neighbor list set it to false... |
| 427 |
|
|
update_nlist = .false. |
| 428 |
mmeineke |
377 |
else |
| 429 |
chuckv |
648 |
!! See if we need to update neighbor lists for non pre-pair |
| 430 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 431 |
mmeineke |
377 |
endif |
| 432 |
chuckv |
648 |
|
| 433 |
|
|
|
| 434 |
|
|
|
| 435 |
|
|
|
| 436 |
|
|
|
| 437 |
|
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 438 |
|
|
|
| 439 |
|
|
|
| 440 |
|
|
|
| 441 |
|
|
|
| 442 |
|
|
|
| 443 |
mmeineke |
377 |
#ifdef IS_MPI |
| 444 |
|
|
|
| 445 |
|
|
if (update_nlist) then |
| 446 |
|
|
!! save current configuration, construct neighbor list, |
| 447 |
|
|
!! and calculate forces |
| 448 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
| 449 |
mmeineke |
377 |
|
| 450 |
|
|
neighborListSize = size(list) |
| 451 |
|
|
nlist = 0 |
| 452 |
|
|
|
| 453 |
|
|
do i = 1, nrow |
| 454 |
|
|
point(i) = nlist + 1 |
| 455 |
|
|
|
| 456 |
|
|
inner: do j = 1, ncol |
| 457 |
|
|
|
| 458 |
|
|
if (skipThisPair(i,j)) cycle inner |
| 459 |
|
|
|
| 460 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 461 |
|
|
|
| 462 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
| 463 |
mmeineke |
377 |
|
| 464 |
|
|
nlist = nlist + 1 |
| 465 |
|
|
|
| 466 |
|
|
if (nlist > neighborListSize) then |
| 467 |
|
|
call expandNeighborList(nlocal, listerror) |
| 468 |
|
|
if (listerror /= 0) then |
| 469 |
|
|
error = -1 |
| 470 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 471 |
|
|
return |
| 472 |
|
|
end if |
| 473 |
|
|
neighborListSize = size(list) |
| 474 |
|
|
endif |
| 475 |
|
|
|
| 476 |
|
|
list(nlist) = j |
| 477 |
|
|
|
| 478 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 479 |
|
|
u_l, A, f, t, pot_local) |
| 480 |
|
|
|
| 481 |
mmeineke |
377 |
endif |
| 482 |
|
|
enddo inner |
| 483 |
|
|
enddo |
| 484 |
|
|
|
| 485 |
|
|
point(nrow + 1) = nlist + 1 |
| 486 |
|
|
|
| 487 |
|
|
else !! (of update_check) |
| 488 |
|
|
|
| 489 |
|
|
! use the list to find the neighbors |
| 490 |
|
|
do i = 1, nrow |
| 491 |
|
|
JBEG = POINT(i) |
| 492 |
|
|
JEND = POINT(i+1) - 1 |
| 493 |
|
|
! check thiat molecule i has neighbors |
| 494 |
|
|
if (jbeg .le. jend) then |
| 495 |
|
|
|
| 496 |
|
|
do jnab = jbeg, jend |
| 497 |
|
|
j = list(jnab) |
| 498 |
|
|
|
| 499 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 500 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 501 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
| 502 |
mmeineke |
377 |
|
| 503 |
|
|
enddo |
| 504 |
|
|
endif |
| 505 |
|
|
enddo |
| 506 |
|
|
endif |
| 507 |
|
|
|
| 508 |
|
|
#else |
| 509 |
|
|
|
| 510 |
|
|
if (update_nlist) then |
| 511 |
chrisfen |
872 |
|
| 512 |
mmeineke |
377 |
! save current configuration, contruct neighbor list, |
| 513 |
|
|
! and calculate forces |
| 514 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
| 515 |
mmeineke |
377 |
|
| 516 |
|
|
neighborListSize = size(list) |
| 517 |
|
|
|
| 518 |
|
|
nlist = 0 |
| 519 |
|
|
|
| 520 |
|
|
do i = 1, natoms-1 |
| 521 |
|
|
point(i) = nlist + 1 |
| 522 |
|
|
|
| 523 |
|
|
inner: do j = i+1, natoms |
| 524 |
|
|
|
| 525 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
| 526 |
|
|
|
| 527 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 528 |
|
|
|
| 529 |
chuckv |
388 |
|
| 530 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
| 531 |
mmeineke |
377 |
|
| 532 |
|
|
nlist = nlist + 1 |
| 533 |
|
|
|
| 534 |
|
|
if (nlist > neighborListSize) then |
| 535 |
|
|
call expandNeighborList(natoms, listerror) |
| 536 |
|
|
if (listerror /= 0) then |
| 537 |
|
|
error = -1 |
| 538 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 539 |
|
|
return |
| 540 |
|
|
end if |
| 541 |
|
|
neighborListSize = size(list) |
| 542 |
|
|
endif |
| 543 |
|
|
|
| 544 |
|
|
list(nlist) = j |
| 545 |
|
|
|
| 546 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 547 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 548 |
mmeineke |
626 |
|
| 549 |
mmeineke |
377 |
endif |
| 550 |
|
|
enddo inner |
| 551 |
|
|
enddo |
| 552 |
|
|
|
| 553 |
|
|
point(natoms) = nlist + 1 |
| 554 |
|
|
|
| 555 |
|
|
else !! (update) |
| 556 |
|
|
|
| 557 |
|
|
! use the list to find the neighbors |
| 558 |
|
|
do i = 1, natoms-1 |
| 559 |
|
|
JBEG = POINT(i) |
| 560 |
|
|
JEND = POINT(i+1) - 1 |
| 561 |
|
|
! check thiat molecule i has neighbors |
| 562 |
|
|
if (jbeg .le. jend) then |
| 563 |
|
|
|
| 564 |
|
|
do jnab = jbeg, jend |
| 565 |
|
|
j = list(jnab) |
| 566 |
|
|
|
| 567 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 568 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 569 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 570 |
mmeineke |
377 |
|
| 571 |
|
|
enddo |
| 572 |
|
|
endif |
| 573 |
|
|
enddo |
| 574 |
|
|
endif |
| 575 |
|
|
|
| 576 |
|
|
#endif |
| 577 |
|
|
|
| 578 |
|
|
! phew, done with main loop. |
| 579 |
chuckv |
694 |
|
| 580 |
|
|
!! Do timing |
| 581 |
|
|
#ifdef PROFILE |
| 582 |
|
|
call cpu_time(forceTimeFinal) |
| 583 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 584 |
|
|
#endif |
| 585 |
|
|
|
| 586 |
|
|
|
| 587 |
mmeineke |
377 |
#ifdef IS_MPI |
| 588 |
|
|
!!distribute forces |
| 589 |
chuckv |
438 |
|
| 590 |
|
|
f_temp = 0.0_dp |
| 591 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
| 592 |
|
|
do i = 1,nlocal |
| 593 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 594 |
|
|
end do |
| 595 |
|
|
|
| 596 |
|
|
f_temp = 0.0_dp |
| 597 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
| 598 |
|
|
do i = 1,nlocal |
| 599 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 600 |
|
|
end do |
| 601 |
|
|
|
| 602 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 603 |
chuckv |
438 |
t_temp = 0.0_dp |
| 604 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
| 605 |
|
|
do i = 1,nlocal |
| 606 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 607 |
|
|
end do |
| 608 |
|
|
t_temp = 0.0_dp |
| 609 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
| 610 |
|
|
|
| 611 |
|
|
do i = 1,nlocal |
| 612 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 613 |
|
|
end do |
| 614 |
|
|
endif |
| 615 |
|
|
|
| 616 |
|
|
if (do_pot) then |
| 617 |
|
|
! scatter/gather pot_row into the members of my column |
| 618 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 619 |
chuckv |
439 |
|
| 620 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
| 621 |
|
|
! add resultant to get total pot |
| 622 |
|
|
do i = 1, nlocal |
| 623 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 624 |
|
|
enddo |
| 625 |
chuckv |
439 |
|
| 626 |
|
|
pot_Temp = 0.0_DP |
| 627 |
mmeineke |
377 |
|
| 628 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 629 |
|
|
do i = 1, nlocal |
| 630 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 631 |
|
|
enddo |
| 632 |
chuckv |
439 |
|
| 633 |
mmeineke |
377 |
endif |
| 634 |
|
|
#endif |
| 635 |
|
|
|
| 636 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 637 |
|
|
|
| 638 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 639 |
|
|
|
| 640 |
|
|
#ifdef IS_MPI |
| 641 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
| 642 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 643 |
|
|
do i = 1,nlocal |
| 644 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 645 |
|
|
end do |
| 646 |
|
|
#endif |
| 647 |
|
|
|
| 648 |
|
|
do i = 1, getNlocal() |
| 649 |
|
|
|
| 650 |
|
|
rfpot = 0.0_DP |
| 651 |
|
|
#ifdef IS_MPI |
| 652 |
|
|
me_i = atid_row(i) |
| 653 |
|
|
#else |
| 654 |
|
|
me_i = atid(i) |
| 655 |
|
|
#endif |
| 656 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 657 |
|
|
if ( is_DP_i ) then |
| 658 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 659 |
|
|
!! The reaction field needs to include a self contribution |
| 660 |
|
|
!! to the field: |
| 661 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
| 662 |
|
|
!! Get the reaction field contribution to the |
| 663 |
|
|
!! potential and torques: |
| 664 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 665 |
|
|
#ifdef IS_MPI |
| 666 |
|
|
pot_local = pot_local + rfpot |
| 667 |
|
|
#else |
| 668 |
|
|
pot = pot + rfpot |
| 669 |
|
|
|
| 670 |
|
|
#endif |
| 671 |
|
|
endif |
| 672 |
|
|
enddo |
| 673 |
|
|
endif |
| 674 |
|
|
endif |
| 675 |
|
|
|
| 676 |
|
|
|
| 677 |
|
|
#ifdef IS_MPI |
| 678 |
|
|
|
| 679 |
|
|
if (do_pot) then |
| 680 |
chuckv |
441 |
pot = pot + pot_local |
| 681 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
| 682 |
|
|
!! we could do it right here if we needed to... |
| 683 |
|
|
endif |
| 684 |
|
|
|
| 685 |
|
|
if (do_stress) then |
| 686 |
gezelter |
490 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 687 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
| 688 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 689 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
| 690 |
|
|
endif |
| 691 |
|
|
|
| 692 |
|
|
#else |
| 693 |
|
|
|
| 694 |
|
|
if (do_stress) then |
| 695 |
|
|
tau = tau_Temp |
| 696 |
|
|
virial = virial_Temp |
| 697 |
|
|
endif |
| 698 |
mmeineke |
887 |
|
| 699 |
mmeineke |
377 |
#endif |
| 700 |
mmeineke |
887 |
|
| 701 |
|
|
|
| 702 |
|
|
|
| 703 |
mmeineke |
377 |
end subroutine do_force_loop |
| 704 |
|
|
|
| 705 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 706 |
mmeineke |
377 |
|
| 707 |
|
|
real( kind = dp ) :: pot |
| 708 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 709 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
| 710 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
| 711 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
| 712 |
mmeineke |
377 |
|
| 713 |
|
|
logical, intent(inout) :: do_pot, do_stress |
| 714 |
|
|
integer, intent(in) :: i, j |
| 715 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
| 716 |
|
|
real ( kind = dp ) :: r |
| 717 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
| 718 |
|
|
logical :: is_LJ_i, is_LJ_j |
| 719 |
|
|
logical :: is_DP_i, is_DP_j |
| 720 |
|
|
logical :: is_GB_i, is_GB_j |
| 721 |
chuckv |
648 |
logical :: is_EAM_i,is_EAM_j |
| 722 |
mmeineke |
377 |
logical :: is_Sticky_i, is_Sticky_j |
| 723 |
|
|
integer :: me_i, me_j |
| 724 |
|
|
|
| 725 |
|
|
r = sqrt(rijsq) |
| 726 |
|
|
|
| 727 |
|
|
#ifdef IS_MPI |
| 728 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
| 729 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 730 |
|
|
endif |
| 731 |
mmeineke |
377 |
|
| 732 |
|
|
me_i = atid_row(i) |
| 733 |
|
|
me_j = atid_col(j) |
| 734 |
|
|
|
| 735 |
|
|
#else |
| 736 |
|
|
|
| 737 |
|
|
me_i = atid(i) |
| 738 |
|
|
me_j = atid(j) |
| 739 |
|
|
|
| 740 |
|
|
#endif |
| 741 |
|
|
|
| 742 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 743 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 744 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 745 |
|
|
|
| 746 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
| 747 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 748 |
|
|
endif |
| 749 |
|
|
|
| 750 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 751 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 752 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 753 |
|
|
|
| 754 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
| 755 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 756 |
mmeineke |
377 |
do_pot, do_stress) |
| 757 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 758 |
|
|
call accumulate_rf(i, j, r, u_l) |
| 759 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 760 |
|
|
endif |
| 761 |
|
|
|
| 762 |
|
|
endif |
| 763 |
|
|
endif |
| 764 |
|
|
|
| 765 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 766 |
|
|
|
| 767 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 768 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 769 |
chuckv |
388 |
|
| 770 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 771 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 772 |
|
|
do_pot, do_stress) |
| 773 |
|
|
endif |
| 774 |
|
|
endif |
| 775 |
|
|
|
| 776 |
|
|
|
| 777 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
| 778 |
|
|
|
| 779 |
tim |
726 |
|
| 780 |
mmeineke |
377 |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
| 781 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
| 782 |
|
|
|
| 783 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
| 784 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 785 |
|
|
do_pot, do_stress) |
| 786 |
|
|
endif |
| 787 |
|
|
endif |
| 788 |
|
|
|
| 789 |
mmeineke |
597 |
|
| 790 |
chuckv |
648 |
|
| 791 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 792 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 793 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 794 |
|
|
|
| 795 |
|
|
if ( is_EAM_i .and. is_EAM_j ) & |
| 796 |
|
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 797 |
|
|
endif |
| 798 |
|
|
|
| 799 |
mmeineke |
597 |
|
| 800 |
chuckv |
648 |
|
| 801 |
|
|
|
| 802 |
mmeineke |
377 |
end subroutine do_pair |
| 803 |
|
|
|
| 804 |
|
|
|
| 805 |
chuckv |
631 |
|
| 806 |
chuckv |
648 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 807 |
chuckv |
631 |
real( kind = dp ) :: pot |
| 808 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 809 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
| 810 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
| 811 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
| 812 |
|
|
|
| 813 |
|
|
logical, intent(inout) :: do_pot, do_stress |
| 814 |
|
|
integer, intent(in) :: i, j |
| 815 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
| 816 |
|
|
real ( kind = dp ) :: r |
| 817 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
| 818 |
|
|
|
| 819 |
|
|
logical :: is_EAM_i, is_EAM_j |
| 820 |
|
|
|
| 821 |
|
|
integer :: me_i, me_j |
| 822 |
|
|
|
| 823 |
|
|
r = sqrt(rijsq) |
| 824 |
|
|
|
| 825 |
chuckv |
669 |
|
| 826 |
chuckv |
631 |
#ifdef IS_MPI |
| 827 |
|
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 828 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 829 |
|
|
endif |
| 830 |
|
|
|
| 831 |
|
|
me_i = atid_row(i) |
| 832 |
|
|
me_j = atid_col(j) |
| 833 |
|
|
|
| 834 |
|
|
#else |
| 835 |
|
|
|
| 836 |
|
|
me_i = atid(i) |
| 837 |
|
|
me_j = atid(j) |
| 838 |
|
|
|
| 839 |
|
|
#endif |
| 840 |
chuckv |
673 |
|
| 841 |
chuckv |
631 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 842 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 843 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 844 |
|
|
|
| 845 |
chuckv |
648 |
if ( is_EAM_i .and. is_EAM_j ) & |
| 846 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 847 |
chuckv |
631 |
endif |
| 848 |
chuckv |
648 |
|
| 849 |
chuckv |
673 |
end subroutine do_prepair |
| 850 |
chuckv |
648 |
|
| 851 |
|
|
|
| 852 |
|
|
|
| 853 |
chuckv |
673 |
|
| 854 |
chuckv |
648 |
subroutine do_preforce(nlocal,pot) |
| 855 |
|
|
integer :: nlocal |
| 856 |
|
|
real( kind = dp ) :: pot |
| 857 |
|
|
|
| 858 |
chuckv |
669 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 859 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
| 860 |
|
|
endif |
| 861 |
chuckv |
648 |
|
| 862 |
|
|
|
| 863 |
chuckv |
631 |
end subroutine do_preforce |
| 864 |
|
|
|
| 865 |
|
|
|
| 866 |
mmeineke |
377 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 867 |
|
|
|
| 868 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 869 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 870 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 871 |
gezelter |
571 |
real( kind = dp ) :: d(3), scaled(3) |
| 872 |
|
|
integer i |
| 873 |
|
|
|
| 874 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 875 |
gezelter |
571 |
|
| 876 |
mmeineke |
377 |
! Wrap back into periodic box if necessary |
| 877 |
|
|
if ( SimUsesPBC() ) then |
| 878 |
mmeineke |
393 |
|
| 879 |
gezelter |
571 |
if( .not.boxIsOrthorhombic ) then |
| 880 |
|
|
! calc the scaled coordinates. |
| 881 |
|
|
|
| 882 |
mmeineke |
572 |
scaled = matmul(HmatInv, d) |
| 883 |
gezelter |
571 |
|
| 884 |
|
|
! wrap the scaled coordinates |
| 885 |
|
|
|
| 886 |
mmeineke |
572 |
scaled = scaled - anint(scaled) |
| 887 |
|
|
|
| 888 |
gezelter |
571 |
|
| 889 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 890 |
|
|
! coordinates |
| 891 |
|
|
|
| 892 |
mmeineke |
572 |
d = matmul(Hmat,scaled) |
| 893 |
gezelter |
571 |
|
| 894 |
|
|
else |
| 895 |
|
|
! calc the scaled coordinates. |
| 896 |
|
|
|
| 897 |
|
|
do i = 1, 3 |
| 898 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
| 899 |
|
|
|
| 900 |
|
|
! wrap the scaled coordinates |
| 901 |
|
|
|
| 902 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
| 903 |
|
|
|
| 904 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 905 |
|
|
! coordinates |
| 906 |
|
|
|
| 907 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
| 908 |
|
|
enddo |
| 909 |
|
|
endif |
| 910 |
mmeineke |
393 |
|
| 911 |
mmeineke |
377 |
endif |
| 912 |
gezelter |
571 |
|
| 913 |
mmeineke |
377 |
r_sq = dot_product(d,d) |
| 914 |
gezelter |
571 |
|
| 915 |
mmeineke |
377 |
end subroutine get_interatomic_vector |
| 916 |
gezelter |
571 |
|
| 917 |
mmeineke |
377 |
subroutine check_initialization(error) |
| 918 |
|
|
integer, intent(out) :: error |
| 919 |
|
|
|
| 920 |
|
|
error = 0 |
| 921 |
|
|
! Make sure we are properly initialized. |
| 922 |
|
|
if (.not. do_forces_initialized) then |
| 923 |
chuckv |
657 |
write(*,*) "Forces not initialized" |
| 924 |
mmeineke |
377 |
error = -1 |
| 925 |
|
|
return |
| 926 |
|
|
endif |
| 927 |
|
|
|
| 928 |
|
|
#ifdef IS_MPI |
| 929 |
|
|
if (.not. isMPISimSet()) then |
| 930 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 931 |
|
|
error = -1 |
| 932 |
|
|
return |
| 933 |
|
|
endif |
| 934 |
|
|
#endif |
| 935 |
|
|
|
| 936 |
|
|
return |
| 937 |
|
|
end subroutine check_initialization |
| 938 |
|
|
|
| 939 |
|
|
|
| 940 |
|
|
subroutine zero_work_arrays() |
| 941 |
|
|
|
| 942 |
|
|
#ifdef IS_MPI |
| 943 |
|
|
|
| 944 |
|
|
q_Row = 0.0_dp |
| 945 |
|
|
q_Col = 0.0_dp |
| 946 |
|
|
|
| 947 |
|
|
u_l_Row = 0.0_dp |
| 948 |
|
|
u_l_Col = 0.0_dp |
| 949 |
|
|
|
| 950 |
|
|
A_Row = 0.0_dp |
| 951 |
|
|
A_Col = 0.0_dp |
| 952 |
|
|
|
| 953 |
|
|
f_Row = 0.0_dp |
| 954 |
|
|
f_Col = 0.0_dp |
| 955 |
|
|
f_Temp = 0.0_dp |
| 956 |
|
|
|
| 957 |
|
|
t_Row = 0.0_dp |
| 958 |
|
|
t_Col = 0.0_dp |
| 959 |
|
|
t_Temp = 0.0_dp |
| 960 |
|
|
|
| 961 |
|
|
pot_Row = 0.0_dp |
| 962 |
|
|
pot_Col = 0.0_dp |
| 963 |
|
|
pot_Temp = 0.0_dp |
| 964 |
|
|
|
| 965 |
|
|
rf_Row = 0.0_dp |
| 966 |
|
|
rf_Col = 0.0_dp |
| 967 |
|
|
rf_Temp = 0.0_dp |
| 968 |
|
|
|
| 969 |
|
|
#endif |
| 970 |
|
|
|
| 971 |
chuckv |
673 |
|
| 972 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 973 |
|
|
call clean_EAM() |
| 974 |
|
|
endif |
| 975 |
|
|
|
| 976 |
|
|
|
| 977 |
|
|
|
| 978 |
|
|
|
| 979 |
|
|
|
| 980 |
mmeineke |
377 |
rf = 0.0_dp |
| 981 |
|
|
tau_Temp = 0.0_dp |
| 982 |
|
|
virial_Temp = 0.0_dp |
| 983 |
|
|
end subroutine zero_work_arrays |
| 984 |
|
|
|
| 985 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 986 |
|
|
integer, intent(in) :: atom1 |
| 987 |
|
|
integer, intent(in), optional :: atom2 |
| 988 |
|
|
logical :: skip_it |
| 989 |
|
|
integer :: unique_id_1, unique_id_2 |
| 990 |
chuckv |
388 |
integer :: me_i,me_j |
| 991 |
mmeineke |
377 |
integer :: i |
| 992 |
|
|
|
| 993 |
|
|
skip_it = .false. |
| 994 |
|
|
|
| 995 |
|
|
!! there are a number of reasons to skip a pair or a particle |
| 996 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
| 997 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
| 998 |
|
|
!! to exclude some overcounted interactions that result from |
| 999 |
|
|
!! the parallel decomposition |
| 1000 |
|
|
|
| 1001 |
|
|
#ifdef IS_MPI |
| 1002 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
| 1003 |
|
|
unique_id_1 = tagRow(atom1) |
| 1004 |
|
|
#else |
| 1005 |
|
|
!! in the normal loop, the atom numbers are unique |
| 1006 |
|
|
unique_id_1 = atom1 |
| 1007 |
|
|
#endif |
| 1008 |
chuckv |
388 |
|
| 1009 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
| 1010 |
|
|
!! list for this atom |
| 1011 |
|
|
if (.not. present(atom2)) then |
| 1012 |
|
|
do i = 1, nExcludes_global |
| 1013 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
| 1014 |
|
|
skip_it = .true. |
| 1015 |
|
|
return |
| 1016 |
|
|
end if |
| 1017 |
|
|
end do |
| 1018 |
|
|
return |
| 1019 |
|
|
end if |
| 1020 |
|
|
|
| 1021 |
|
|
#ifdef IS_MPI |
| 1022 |
|
|
unique_id_2 = tagColumn(atom2) |
| 1023 |
|
|
#else |
| 1024 |
|
|
unique_id_2 = atom2 |
| 1025 |
|
|
#endif |
| 1026 |
chuckv |
441 |
|
| 1027 |
mmeineke |
377 |
#ifdef IS_MPI |
| 1028 |
|
|
!! this situation should only arise in MPI simulations |
| 1029 |
|
|
if (unique_id_1 == unique_id_2) then |
| 1030 |
|
|
skip_it = .true. |
| 1031 |
|
|
return |
| 1032 |
|
|
end if |
| 1033 |
|
|
|
| 1034 |
|
|
!! this prevents us from doing the pair on multiple processors |
| 1035 |
|
|
if (unique_id_1 < unique_id_2) then |
| 1036 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1037 |
|
|
skip_it = .true. |
| 1038 |
|
|
return |
| 1039 |
|
|
endif |
| 1040 |
mmeineke |
377 |
else |
| 1041 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1042 |
|
|
skip_it = .true. |
| 1043 |
|
|
return |
| 1044 |
|
|
endif |
| 1045 |
mmeineke |
377 |
endif |
| 1046 |
|
|
#endif |
| 1047 |
chuckv |
441 |
|
| 1048 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
| 1049 |
|
|
do i = 1, nExcludes_global |
| 1050 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1051 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
| 1052 |
|
|
skip_it = .true. |
| 1053 |
|
|
return |
| 1054 |
|
|
endif |
| 1055 |
|
|
enddo |
| 1056 |
chuckv |
441 |
|
| 1057 |
mmeineke |
377 |
do i = 1, nExcludes_local |
| 1058 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
| 1059 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
| 1060 |
|
|
skip_it = .true. |
| 1061 |
|
|
return |
| 1062 |
|
|
endif |
| 1063 |
|
|
else |
| 1064 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
| 1065 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
| 1066 |
|
|
skip_it = .true. |
| 1067 |
|
|
return |
| 1068 |
|
|
endif |
| 1069 |
|
|
endif |
| 1070 |
|
|
endif |
| 1071 |
|
|
end do |
| 1072 |
|
|
|
| 1073 |
|
|
return |
| 1074 |
|
|
end function skipThisPair |
| 1075 |
|
|
|
| 1076 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1077 |
|
|
logical :: doesit |
| 1078 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1079 |
|
|
FF_uses_GB .or. FF_uses_RF |
| 1080 |
|
|
end function FF_UsesDirectionalAtoms |
| 1081 |
|
|
|
| 1082 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1083 |
|
|
logical :: doesit |
| 1084 |
|
|
doesit = FF_uses_EAM |
| 1085 |
|
|
end function FF_RequiresPrepairCalc |
| 1086 |
|
|
|
| 1087 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1088 |
|
|
logical :: doesit |
| 1089 |
|
|
doesit = FF_uses_RF |
| 1090 |
|
|
end function FF_RequiresPostpairCalc |
| 1091 |
|
|
|
| 1092 |
chuckv |
883 |
#ifdef PROFILE |
| 1093 |
mmeineke |
891 |
function getforcetime() result(totalforcetime) |
| 1094 |
chuckv |
883 |
real(kind=dp) :: totalforcetime |
| 1095 |
|
|
totalforcetime = forcetime |
| 1096 |
|
|
end function getforcetime |
| 1097 |
|
|
#endif |
| 1098 |
|
|
|
| 1099 |
chuckv |
673 |
!! This cleans componets of force arrays belonging only to fortran |
| 1100 |
|
|
|
| 1101 |
mmeineke |
377 |
end module do_Forces |
